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Fix bug in HPC AOs

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This commit is contained in:
Anthony Scemama 2022-02-19 19:24:18 +01:00
parent 73399e24ec
commit d919c53c42
2 changed files with 124 additions and 89 deletions
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4
configure.ac
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@ -222,13 +222,13 @@ AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])],
if test "$ok" = "yes"; then if test "$ok" = "yes"; then
if test "$GCC" = "yes"; then if test "$GCC" = "yes"; then
CFLAGS="$CFLAGS \ CFLAGS="$CFLAGS \
-Wall -W -Wbad-function-cast -Wcast-qual -Warray-bounds -Wdisabled-optimization \ -g -Wall -W -Wbad-function-cast -Wcast-qual -Warray-bounds -Wdisabled-optimization \
-Wpointer-arith -Wcast-align -Wpedantic -Wextra -Walloc-zero -Werror \ -Wpointer-arith -Wcast-align -Wpedantic -Wextra -Walloc-zero -Werror \
" "
fi fi
if test "$GFC" = "yes"; then if test "$GFC" = "yes"; then
FCFLAGS="$FCFLAGS \ FCFLAGS="$FCFLAGS \
-fcheck=all -Waliasing -Wampersand -Wconversion \ -g -fcheck=all -Waliasing -Wampersand -Wconversion \
-Wsurprising -ffpe-trap=zero,overflow,underflow \ -Wsurprising -ffpe-trap=zero,overflow,underflow \
-Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation \ -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation \
-Wreal-q-constant -Wuninitialized -fbacktrace -finit-real=nan" -Wreal-q-constant -Wuninitialized -fbacktrace -finit-real=nan"

89
org/qmckl_ao.org
View File

@ -4605,7 +4605,7 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
VGL[0 ] = 1.0; VGL[0 ] = 1.0;
VGL[ldv ] = 0.0; VGL[ldv ] = 0.0;
VGL[ldv<<1 ] = 0.0; VGL[ldv<<1 ] = 0.0;
VGL[(ldv<<2)-1] = 0.0; VGL[(ldv<<1)+ldv] = 0.0;
VGL[ldv<<2 ] = 0.0; VGL[ldv<<2 ] = 0.0;
m=1; m=1;
break; break;
@ -4622,7 +4622,7 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
} else { } else {
int32_t* const l[4] = {L, L+ldl, L+(ldl<<1), L+3*ldl}; int32_t* const l[4] = {L, L+ldl, L+(ldl<<1), L+ldl+(ldl<<1)};
l[0][0] = 0; l[0][1] = 0; l[0][2] = 0; l[0][0] = 0; l[0][1] = 0; l[0][2] = 0;
l[1][0] = 1; l[1][1] = 0; l[1][2] = 0; l[1][0] = 1; l[1][1] = 0; l[1][2] = 0;
l[2][0] = 0; l[2][1] = 1; l[2][2] = 0; l[2][0] = 0; l[2][1] = 1; l[2][2] = 0;
@ -4646,7 +4646,7 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
double* const vgl1 = VGL; double* const vgl1 = VGL;
double* const vgl2 = VGL + ldv; double* const vgl2 = VGL + ldv;
double* const vgl3 = VGL + (ldv << 1); double* const vgl3 = VGL + (ldv << 1);
double* const vgl4 = VGL + 3*ldv; double* const vgl4 = VGL + ldv + (ldv << 1);
double* const vgl5 = VGL + (ldv << 2); double* const vgl5 = VGL + (ldv << 2);
for (int32_t k=0 ; k<4 ; ++k) { for (int32_t k=0 ; k<4 ; ++k) {
@ -4747,12 +4747,6 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
m=10; m=10;
break; break;
} }
/*
case 3:
{
if (ldv < 20) return QMCKL_INVALID_ARG_9;
}
,*/
default: default:
{ {
const int32_t size_max = (lmax+1)*(lmax+2)*(lmax+3)/6; const int32_t size_max = (lmax+1)*(lmax+2)*(lmax+3)/6;
@ -4760,17 +4754,18 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
double* const vgl1 = VGL; double* const vgl1 = VGL;
double* const vgl2 = VGL + ldv; double* const vgl2 = VGL + ldv;
double* const vgl3 = VGL + (ldv << 1); double* const vgl3 = VGL + (ldv<<1);
double* const vgl4 = VGL + 3*ldv; double* const vgl4 = VGL + ldv + (ldv<<1);
double* const vgl5 = VGL + (ldv << 2); double* const vgl5 = VGL + (ldv<<2);
const double Y[3] = { X[0]-R[0], const double Y[3] = { X[0]-R[0],
X[1]-R[1], X[1]-R[1],
X[2]-R[2] }; X[2]-R[2] };
assert(size_max > lmax+3);
double pows[3][size_max]; double pows[3][size_max];
for (int32_t i=0 ; i<=2 ; ++i) { for (int32_t i=0 ; i<3 ; ++i) {
pows[0][i] = 1.0; pows[0][i] = 1.0;
pows[1][i] = 1.0; pows[1][i] = 1.0;
pows[2][i] = 1.0; pows[2][i] = 1.0;
@ -4782,9 +4777,9 @@ qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context,
pows[2][i] = pows[2][i-1] * Y[2]; pows[2][i] = pows[2][i-1] * Y[2];
} }
int32_t* l[24]; int32_t* l[size_max];
for (int32_t i=0 ; i<size_max ; ++i) { for (int32_t i=0 ; i<size_max ; ++i) {
l[i] = L + i*ldl; l[i] = &(L[i*ldl]);
} }
for (int32_t i=0 ; i<4 ; ++i) { for (int32_t i=0 ; i<4 ; ++i) {
@ -5040,13 +5035,13 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
double X[3] = { 1.1, 2.2, 3.3 }; double X[3] = { 1.1, 2.2, 3.3 };
double R[3] = { 0.2, 1.1, 3.0 }; double R[3] = { 0.2, 1.1, 3.0 };
int32_t ldv[4] = {1, 4, 10, 20}; int32_t ldv[8] = {1, 4, 10, 20, 35, 56, 84, 120};
for (int32_t ldl=3 ; ldl<5 ; ++ldl) { for (int32_t ldl=3 ; ldl<=5 ; ++ldl) {
int64_t n; int64_t n;
int32_t L0[24][ldl]; int32_t L0[200][ldl];
int32_t L1[24][ldl]; int32_t L1[200][ldl];
printf("ldl=%d\n", ldl); printf("ldl=%d\n", ldl);
for (int32_t lmax=0 ; lmax<=3 ; lmax++) { for (int32_t lmax=0 ; lmax<=7 ; lmax++) {
double VGL0[5][ldv[lmax]]; double VGL0[5][ldv[lmax]];
double VGL1[5][ldv[lmax]]; double VGL1[5][ldv[lmax]];
memset(&L0[0][0], 0, sizeof(L0)); memset(&L0[0][0], 0, sizeof(L0));
@ -5237,7 +5232,7 @@ end function qmckl_compute_ao_vgl_doc_f
#+end_src #+end_src
** HPC version ** HPC version
#+NAME: qmckl_ao_vgl_args_hpc #+NAME: qmckl_ao_vgl_args_hpc_gaussian
| Variable | Type | In/Out | Description | | Variable | Type | In/Out | Description |
|-----------------------+--------------------------------+--------+----------------------------------------------| |-----------------------+--------------------------------+--------+----------------------------------------------|
| ~context~ | ~qmckl_context~ | in | Global state | | ~context~ | ~qmckl_context~ | in | Global state |
@ -5262,7 +5257,7 @@ end function qmckl_compute_ao_vgl_doc_f
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none #+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_exit_code
qmckl_compute_ao_vgl_hpc ( qmckl_compute_ao_vgl_hpc_gaussian (
const qmckl_context context, const qmckl_context context,
const int64_t ao_num, const int64_t ao_num,
const int64_t shell_num, const int64_t shell_num,
@ -5283,8 +5278,8 @@ qmckl_compute_ao_vgl_hpc (
const double* coef_normalized, const double* coef_normalized,
double* const ao_vgl ) double* const ao_vgl )
{ {
int32_t lstart[24]; int32_t lstart[32];
for (int32_t l=0 ; l<24 ; ++l) { for (int32_t l=0 ; l<32 ; ++l) {
lstart[l] = l*(l+1)*(l+2)/6; lstart[l] = l*(l+1)*(l+2)/6;
} }
@ -5398,7 +5393,6 @@ qmckl_compute_ao_vgl_hpc (
const int64_t ishell_end = nucleus_index[inucl] + nucleus_shell_num[inucl]; const int64_t ishell_end = nucleus_index[inucl] + nucleus_shell_num[inucl];
for (int64_t ishell = ishell_start ; ishell < ishell_end ; ++ishell) { for (int64_t ishell = ishell_start ; ishell < ishell_end ; ++ishell) {
/* /!\ Gaussian fuctions */
int64_t nidx = 0; int64_t nidx = 0;
const int64_t iprim_start = shell_prim_index[ishell]; const int64_t iprim_start = shell_prim_index[ishell];
const int64_t iprim_end = shell_prim_index[ishell] + shell_prim_num[ishell]; const int64_t iprim_end = shell_prim_index[ishell] + shell_prim_num[ishell];
@ -5429,6 +5423,7 @@ qmckl_compute_ao_vgl_hpc (
const double s4 = s6_*z; const double s4 = s6_*z;
const double s5 = s5_; const double s5 = s5_;
const int32_t l = shell_ang_mom[ishell]; const int32_t l = shell_ang_mom[ishell];
const int32_t n = lstart[l+1]-lstart[l]; const int32_t n = lstart[l+1]-lstart[l];
const int64_t k = ao_index[ishell]; const int64_t k = ao_index[ishell];
@ -5550,7 +5545,7 @@ qmckl_compute_ao_vgl_hpc (
double* const ao_vgl ); double* const ao_vgl );
#+end_src #+end_src
#+begin_src c :tangle (eval h_private_func) :comments org #+begin_src c :tangle (eval h_private_func) :comments org
qmckl_exit_code qmckl_compute_ao_vgl_hpc ( qmckl_exit_code qmckl_compute_ao_vgl_hpc_gaussian (
const qmckl_context context, const qmckl_context context,
const int64_t ao_num, const int64_t ao_num,
const int64_t shell_num, const int64_t shell_num,
@ -5691,7 +5686,8 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
ctx->ao_basis.ao_vgl = ao_vgl; ctx->ao_basis.ao_vgl = ao_vgl;
} }
#ifdef HAVE_HPC #ifdef HAVE_HPC
rc = qmckl_compute_ao_vgl_hpc(context, if (ctx->ao_basis.type == 'G') {
rc = qmckl_compute_ao_vgl_hpc_gaussian(context,
ctx->ao_basis.ao_num, ctx->ao_basis.ao_num,
ctx->ao_basis.shell_num, ctx->ao_basis.shell_num,
ctx->ao_basis.prim_num, ctx->ao_basis.prim_num,
@ -5710,6 +5706,45 @@ qmckl_exit_code qmckl_provide_ao_vgl(qmckl_context context)
ctx->ao_basis.exponent, ctx->ao_basis.exponent,
ctx->ao_basis.coefficient_normalized, ctx->ao_basis.coefficient_normalized,
ctx->ao_basis.ao_vgl); ctx->ao_basis.ao_vgl);
/*
} else if (ctx->ao_basis.type == 'S') {
rc = qmck_compute_ao_vgl_hpc_slater(context,
ctx->ao_basis.ao_num,
ctx->ao_basis.shell_num,
ctx->ao_basis.prim_num,
ctx->point.num,
ctx->nucleus.num,
ctx->point.coord.data,
ctx->nucleus.coord.data,
ctx->ao_basis.nucleus_index,
ctx->ao_basis.nucleus_shell_num,
ctx->ao_basis.nucleus_range,
ctx->ao_basis.nucleus_max_ang_mom,
ctx->ao_basis.shell_ang_mom,
ctx->ao_basis.shell_prim_index,
ctx->ao_basis.shell_prim_num,
ctx->ao_basis.ao_factor,
ctx->ao_basis.exponent,
ctx->ao_basis.coefficient_normalized,
ctx->ao_basis.ao_vgl);
,*/
} else {
rc = qmckl_compute_ao_vgl_doc(context,
ctx->ao_basis.ao_num,
ctx->ao_basis.shell_num,
ctx->point.num,
ctx->nucleus.num,
ctx->point.coord.data,
ctx->nucleus.coord.data,
ctx->ao_basis.nucleus_index,
ctx->ao_basis.nucleus_shell_num,
ctx->ao_basis.nucleus_range,
ctx->ao_basis.nucleus_max_ang_mom,
ctx->ao_basis.shell_ang_mom,
ctx->ao_basis.ao_factor,
ctx->ao_basis.shell_vgl,
ctx->ao_basis.ao_vgl);
}
#else #else
rc = qmckl_compute_ao_vgl_doc(context, rc = qmckl_compute_ao_vgl_doc(context,
ctx->ao_basis.ao_num, ctx->ao_basis.ao_num,